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Pharmaceutical impurity

Iso Cephalomannine

Iso Cephalomannine is listed in the pharmaceutical impurity collection under CAS 173101-54-7. Its represented structure has formula C45H53NO14 and a calculated molecular weight of 831.91 g/mol.

2D chemical structure

O O O O O H O O O O O O O H H N O O H H H ( S ) ( R ) ( S ) ( R ) ( S ) ( S ) ( R ) ( S ) ( R ) ( S ) ( S ) ( E )

Chemical identity

Catalog name
Iso Cephalomannine
Common name
Iso Cephalomannine
Chemical name
Not available
CAS
173101-54-7
SMILES
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@]1(O)C2(C)C
InChI
InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey
YJXDCLDHHJRTGV-WBYYIXQISA-N
Associated API
Paclitaxel; Cephalomannine

Record ID: Ad8f04d5822ad

Computed properties

C45H53NO14 Molecular formula
831.912 g/molMolecular weight
831.3466 DaMonoisotopic exact mass
221.29 ŲTopological polar surface area
3.3881 Calculated LogP (Wildman–Crippen)
211.3556 cm³/molMolar refractivity (Wildman–Crippen)
14 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 15 30 45 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight831.91297.34
Calculated LogP (Wildman–Crippen)3.388168.96
Topological polar surface area221.2996.72
Hydrogen-bond acceptors1497.42
Hydrogen-bond donors489.70
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC45H53NO14dimensionless
Molecular weight831.912g/mol
Monoisotopic exact mass831.3466Da
Topological polar surface area221.29Ų
Calculated LogP (Wildman–Crippen)3.3881dimensionless
Molar refractivity (Wildman–Crippen)211.3556cm³/mol
Hydrogen-bond acceptors14count
Hydrogen-bond donors4count
Rotatable bonds (strict)10count
Heavy atoms60count
Heteroatoms15count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms0.5111fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters11count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area347.5985Ų
Valence electrons322count
Radical electrons0count
Bertz complexity2,114.7235index
Balaban J1.5262index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Iso Cephalomannine

Qualification and safety assessment of Iso Cephalomannine

Explore toxicological qualification of Iso Cephalomannine and ICH M7 mutagenic impurity assessment of Iso Cephalomannine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Iso Cephalomannine and acceptable intake and limit justification for Iso Cephalomannine. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Iso Cephalomannine

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